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5-(2-Methylpropyl)-1-Phenyl-1H-Pyrazole
CAS: 3191-86-4 | C13H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3191-86-4
- Molecular Formula
- C13H16N2
- Molecular Mass
- 200.28 g/mol
Identifiers
CAS Registry Number
3191-86-4
SMILES
CC(C)Cc1ccnn1-c1ccccc1
InChI Key
HROKYPLYBSHRSM-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2/c1-11(2)10-13-8-9-14-15(13)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
Names and Synonyms
- 5-(2-Methylpropyl)-1-Phenyl-1H-Pyrazole Systematic Name
- 1H-Pyrazole, 5-(2-methylpropyl)-1-phenyl- Synonym
- Pyrazole, 5-isobutyl-1-phenyl- Synonym
- 5-(2-Methylpropyl)-1-phenyl-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.28 g/mol | CAS Common Chemistry |
| 200.28500000000003 g/mol | RDKit | |
| 200.285 g/mol | RDKit | |
| Canonical SMILES | N1=CC=C(N1C=2C=CC=CC2)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2/c1-11(2)10-13-8-9-14-15(13)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HROKYPLYBSHRSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2-Methylpropyl)-1-phenyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 3.070800000000002 | RDKit |
| 3.0708 | RDKit | |
| Molar Refractivity | 62.10600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 200.131348512 g/mol | RDKit |
| Boiling Point | 115-120 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C13H16N2.
